Np mrd loader

Showing NP-Card for Cep-226A (NP0353422)

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Record Information
Version2.0
Created at2026-02-21 09:06:10 UTC
Updated at2026-02-21 12:01:23 UTC
NP-MRD IDNP0353422
Natural Product DOIhttps://doi.org/10.57994/7914
Secondary Accession NumbersNone
Natural Product Identification
Common NameCep-226A
Description Cep-226A was first documented in 2019 (PMID: 31117524).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0353422 (Cep-226A)


  Mrv2104 03222306182D          

 17 18  0  0  1  0            999 V2000
    1.3348   -0.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5299    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
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3D MOL for NP0353422 (Cep-226A)

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3D SDF for NP0353422 (Cep-226A)

  Mrv2104 03222306182D          

 17 18  0  0  1  0            999 V2000
    1.3348   -0.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5299    0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353422

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CNC(=N)N[C@]1(C)CCC(=O)C(C)(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O2/c1-10-4-3-8(15)11(2,16)5-7(10)6-13-9(12)14-10/h7,16H,3-6H2,1-2H3,(H3,12,13,14)/t7-,10-,11?/m1/s1

> <INCHI_KEY>
PBKLUAXHQZVRCX-LSLVDHONSA-N

> <FORMULA>
C11H19N3O2

> <MOLECULAR_WEIGHT>
225.292

> <EXACT_MASS>
225.147726864

$$$$

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3D-SDF for NP0353422 (Cep-226A)
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PDB for NP0353422 (Cep-226A)
HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  H   UNK     0       2.492  -1.625   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.563  -2.293   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.897   0.017   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.230   0.017   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.989   0.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.308   0.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.018  -1.523   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.311  -3.253   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.810  -4.450   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0353422 (Cep-226A)
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SMILES for NP0353422 (Cep-226A)
[H][C@@]12CNC(=N)N[C@]1(C)CCC(=O)C(C)(O)C2
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INCHI for NP0353422 (Cep-226A)
InChI=1S/C11H19N3O2/c1-10-4-3-8(15)11(2,16)5-7(10)6-13-9(12)14-10/h7,16H,3-6H2,1-2H3,(H3,12,13,14)/t7-,10-,11?/m1/s1
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SynonymsNot Available
Chemical FormulaC11H19N3O2
Average Mass225.2920 Da
Monoisotopic Mass225.14773 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CNC(=N)N[C@]1(C)CCC(=O)C(C)(O)C2
InChI Identifier
InChI=1S/C11H19N3O2/c1-10-4-3-8(15)11(2,16)5-7(10)6-13-9(12)14-10/h7,16H,3-6H2,1-2H3,(H3,12,13,14)/t7-,10-,11?/m1/s1
InChI KeyPBKLUAXHQZVRCX-LSLVDHONSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cynops ensicauda popei
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.9b00178
  2. PMID: 31117524